Name: ranaconitine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212652332
Cas No:1360-76-5
常用名:ranaconitine
别名:羟基高乌碱, 7-羟基高乌甲素
IUPAC:(1S,2S,3S,4S,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate
IUPAC:(1S,2S,3S,4S,6S,8S,9R,10S,13S,16S,17S)-11-ethyl-3,8,9-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl 2-acetamidobenzoate
InChI key:XTSVKUJYTUPYRJ-AVJHXGJSSA-N

分子式:C32H44N2O9
分子量:600.709
氢键供体数 (HBD):4
氢键受体数 (HBA):9
LogP:0.46806735
SMILES:[H][C@@]12CC3[C@H](OC)[C@]1(O)[C@](O)(C[C@@H]3OC)[C@@]1(O)C[C@@]3([H])[C@]22[C@@H]1N(CC)C[C@@]3(CC[C@@H]2OC)OC(=O)c1ccccc1NC(C)=O |TLB:1:20:15.17:22.25.26,2:1:17.18:21,4:7:17.18:21,5:4:1.2:9.11.12,9:15:20:22.25.26,23:22:15.17:20,27:26:15.17:20,THB:8:7:17.18:21,10:9:17.18:21,11:9:17.18:21,16:15:20:22.25.26,22:21:1.7.9:17.18,26:18:1.7.9:21,29:20:15.17:22.25.26,30:29:18:21.22.25,32:26:15.17:20|
SMILES:[H][C@@]12CC3[C@H](OC)[C@]1(O)[C@](O)(C[C@@H]3OC)[C@@]1(O)C[C@@]3([H])[C@]22[C@@H]1N(CC)C[C@@]3(CC[C@@H]2OC)OC(=O)c1ccccc1NC(C)=O |TLB:1:20:15.17:22.25.26,2:1:17.18:21,4:7:17.18:21,5:4:1.2:9.11.12,9:15:20:22.25.26,23:22:15.17:20,27:26:15.17:20,THB:8:7:17.18:21,10:9:17.18:21,11:9:17.18:21,16:15:20:22.25.26,22:21:1.7.9:17.18,26:18:1.7.9:21,29:20:15.17:22.25.26,30:29:18:21.22.25,32:26:15.17:20|

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